Gaussian 09 GINC-KIMIK2066 CBGUSER 000052725 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 377.2095095999997 0 1 AuxInfo=1/0/N:13,19,16,20,24,25,27,28,14,17,11,15,10,12,23,18,26,22,21,1,2,3,8,9,5,6,7,4/E:(5,6)(7,8)(20,21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:47FFFOO1O1O1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s11;s10;s8;s12;s12;s4s14;s15;s16;s18s19;s1s2s3s18;s4s5;s22;s23;s23;s9;s24s26;s25s26;s10;s11;s11;s8;s13;s13;s13;s14;s14;s15;s16;s17;s17;s19;s20;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24101.inp" -scrdir="/scratch/" chk=000052725.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 22 23 23 24 24 25 25 26 26 27 28 21 21 21 17 22 22 9 9 10 14 32 26 11 13 29 12 30 31 15 16 33 34 35 17 36 37 18 38 19 39 40 41 20 21 20 42 43 23 24 25 27 44 28 45 27 28 46 47 1.3659 1.3658 1.3649 1.4217 1.3618 1.2212 1.2547 1.2548 1.4659 1.4534 1.02 1.4199 1.5395 1.5288 1.0986 1.5099 1.0992 1.0959 1.3949 1.3949 1.0966 1.0943 1.0958 1.5202 1.0947 1.0977 1.3948 1.0873 1.3948 1.0867 1.0968 1.097 1.3949 1.4916 1.3949 1.0861 1.0865 1.4848 1.3948 1.3949 1.3949 1.0867 1.3948 1.0864 1.3948 1.3949 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 10 10 14 6 6 7 8 8 8 11 11 13 10 10 10 12 12 30 11 11 15 10 10 10 33 33 34 8 8 8 17 17 36 12 12 18 12 12 19 4 4 4 14 14 40 15 15 20 16 16 20 18 18 19 1 1 1 2 2 3 4 4 5 22 22 24 23 23 27 23 23 28 9 9 27 24 24 26 25 25 26 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 14 32 32 7 26 26 11 13 29 13 29 29 12 30 31 30 31 31 15 16 16 33 34 35 34 35 35 17 36 37 36 37 37 18 38 38 19 39 39 14 40 41 40 41 41 20 21 21 20 42 42 19 43 43 2 3 18 3 18 18 5 23 23 24 25 25 27 44 44 28 45 45 27 28 28 26 46 46 26 47 47 116.0515 110.6234 109.8939 108.7547 122.0291 118.9848 118.986 109.5199 108.3403 109.9896 112.5338 109.8067 106.5932 113.6056 110.0184 111.7061 108.8443 107.2248 105.037 120.0306 119.9628 120.0067 111.0278 111.5441 111.6255 106.2714 107.74 108.4005 110.6703 112.3918 110.9867 107.5073 108.7212 106.371 119.9923 120.2713 119.7359 119.9942 120.6793 119.3263 108.7369 109.3067 109.2706 110.2876 110.1934 109.0265 120.0051 120.031 119.9639 120.0027 119.9862 120.0111 119.999 121.0901 118.9109 105.1179 105.5524 113.6272 105.5597 113.5896 112.6196 125.9736 110.7673 123.2591 120.0328 119.9661 120.0011 119.9979 121.1141 118.888 120.0017 122.4384 117.5599 119.9956 120.0033 120.0011 119.9997 117.9812 122.0192 119.9985 118.0101 121.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 22 22 22 17 17 14 14 14 32 32 32 10 10 10 32 32 32 6 6 7 7 8 8 8 13 13 13 29 29 29 8 8 8 11 11 11 29 29 29 10 10 30 30 31 31 11 11 16 16 11 11 15 15 8 8 8 36 36 36 37 37 37 12 12 38 38 12 12 39 39 15 15 21 21 15 15 15 20 20 20 16 16 42 42 4 4 5 5 22 22 25 25 22 22 24 24 23 23 44 44 23 23 45 45 9 9 28 28 9 9 27 27 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 17 17 17 22 22 10 10 10 10 10 10 14 14 14 14 14 14 26 26 26 26 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 14 40 41 5 23 11 13 29 11 13 29 17 36 37 17 36 37 27 28 27 28 12 30 31 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 15 16 15 16 15 16 18 38 18 38 19 39 19 39 4 40 41 4 40 41 4 40 41 20 21 20 21 20 42 20 42 19 43 19 43 1 2 3 1 2 3 18 43 18 43 24 25 24 25 27 44 27 44 28 45 28 45 26 46 26 46 26 47 26 47 24 46 24 46 25 47 25 47 -179.9956 59.5546 -59.6819 -0.0068 -179.9409 76.4732 -160.4422 -44.2917 -163.4259 -40.3414 75.8091 179.9048 -59.8843 59.0982 59.1242 179.335 -61.6824 0.0056 -179.9572 179.9883 0.0255 -178.3233 59.3751 -56.8712 61.1106 -61.1909 -177.4373 -57.4474 -179.749 64.0047 53.7732 172.0996 -66.4622 175.0152 -66.6585 54.7797 -64.5584 53.768 175.2061 -89.9967 89.9579 32.9519 -147.0935 146.0818 -33.9635 179.9563 -0.3121 0.0017 179.7332 -179.9588 -0.1257 -0.0042 179.8289 179.2622 -60.8959 59.5213 56.174 176.0158 -63.567 -58.5948 61.2471 -178.3357 0.0025 -179.9607 -179.7305 0.3063 0.0025 179.9541 -179.8329 0.1188 -0.0042 -179.9804 179.959 -0.0172 179.9593 -59.9314 60.0049 -0.0039 120.1055 -119.9583 0.0017 179.9784 -179.9499 0.0268 179.9387 -0.0362 0.0024 -179.9725 -179.9651 0.0273 0.0099 -179.9978 179.9602 -0.0293 -0.0148 179.9957 -0.0043 -179.9915 -179.9968 0.016 0.0141 -179.9984 -179.9959 -0.0083 -179.9592 0.0275 0.0036 179.9903 179.9543 -0.0328 -0.0085 -179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 110391 LenC2= 14477 LenP2D= 44453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.47D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00245 0.00371 0.00402 0.00466 0.00748 0.00880 0.00969 0.01338 0.01428 0.01543 0.01654 0.01791 0.01947 0.02053 0.02145 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02164 0.02215 0.04094 0.04240 0.04626 0.05007 0.05361 0.05452 0.05528 0.05550 0.05595 0.05742 0.06026 0.06041 0.08882 0.09281 0.09617 0.10397 0.10879 0.11229 0.12326 0.12567 0.13168 0.13392 0.14985 0.15923 0.15994 0.16000 0.16000 0.16000 0.16001 0.16002 0.16019 0.16020 0.16048 0.16841 0.18841 0.20974 0.21792 0.22004 0.22012 0.22214 0.22775 0.23266 0.23308 0.23671 0.23939 0.24763 0.24913 0.24992 0.24998 0.25000 0.25003 0.25011 0.25039 0.25075 0.25268 0.25493 0.27498 0.29474 0.30427 0.30473 0.31522 0.33097 0.33770 0.33804 0.33883 0.33998 0.34031 0.34089 0.34158 0.34192 0.34278 0.34371 0.34967 0.35133 0.35149 0.35165 0.35199 0.35213 0.35253 0.35269 0.35457 0.36450 0.38118 0.39759 0.42182 0.42361 0.42380 0.42577 0.42808 0.44329 0.46168 0.46419 0.46482 0.46486 0.46495 0.46508 0.46554 0.48979 0.50748 0.51694 0.51891 0.52534 0.78123 0.81503 0.93725 RFO step: Lambda=-5.06554034D-08. 1 2 0.00123735 0.00000087 0.00000044 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.66853 2.69055 2.69362 2.82094 2.63360 2.37146 2.43819 2.43891 2.80373 2.78663 1.94206 2.81252 2.95651 2.91085 2.11398 2.86963 2.08839 2.09201 2.67219 2.68683 2.09071 2.08367 2.09035 2.89462 2.08807 2.10865 2.67565 2.07111 2.66603 2.07316 2.09021 2.08492 2.66836 2.83655 2.66861 2.06911 2.06668 2.82779 2.68195 2.68194 2.65760 2.06797 2.65953 2.06487 2.66902 2.66857 2.06503 2.06515 2.02151 2.04267 1.95221 1.95963 2.16815 2.05756 2.05748 1.91177 1.90361 1.93772 1.94504 1.87724 1.88861 1.97699 1.87683 1.88853 1.93993 1.91200 1.86547 2.11458 2.10516 2.06323 1.93781 1.93809 1.92352 1.88080 1.89136 1.89067 1.89964 1.90128 1.98807 1.89898 1.91014 1.86389 2.10432 2.08776 2.09110 2.11469 2.08184 2.08658 1.86043 1.89522 1.90685 1.96228 1.94611 1.89174 2.10921 2.06703 2.10694 2.09969 2.09567 2.08781 2.07522 2.09878 2.10917 1.85536 1.85432 1.97902 1.83340 1.96692 1.96388 2.15053 1.95617 2.17648 2.05509 2.12978 2.09831 2.09953 2.07005 2.11360 2.09564 2.08172 2.10582 2.07382 2.07268 2.13669 2.06653 2.12956 2.08710 2.06967 2.12881 2.08471 3.04675 0.92878 -1.13133 -0.00996 3.13242 1.40872 -2.74143 -0.66192 -2.57852 -0.44549 1.63403 -2.82491 -0.75673 1.32179 1.16573 -3.04927 -0.97075 0.00222 -3.13902 -3.13939 0.00255 -2.98824 1.14441 -0.86484 1.18687 -0.96367 -2.97291 -0.88048 -3.03102 1.24292 1.10187 -3.08912 -0.99397 -3.06847 -0.97627 1.11888 -1.00795 1.08426 -3.10378 -1.82765 1.29121 0.28773 -2.87660 2.34535 -0.81898 3.11787 -0.02806 -0.00152 3.13574 -3.11742 0.03676 0.00209 -3.12691 -3.10853 -1.03383 1.09492 1.10503 -3.10345 -0.97470 -0.92566 1.14904 -3.00539 -0.00068 3.14064 -3.13793 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0.00039 0.00029 0.00038 0.00055 0.00044 0.00053 0.00054 0.00044 0.00052 -0.00001 -0.00011 0.00001 -0.00010 -0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00012 0.00009 -0.00089 -0.00101 -0.00086 -0.00100 -0.00112 -0.00097 0.00003 0.00005 -0.00003 0.00000 0.00012 0.00007 -0.00001 -0.00006 -0.00006 -0.00004 -0.00002 0.00000 0.00008 0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00005 0.00006 0.00002 0.00006 0.00002 0.00005 0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00015 0.00001 -0.00006 0.00032 0.00001 -0.00007 -0.00012 -0.00012 -0.00010 0.00013 0.00003 0.00014 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00020 -0.00006 -0.00008 -0.00021 0.00005 -0.00003 -0.00003 0.00003 -0.00004 0.00007 -0.00002 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-0.00006 -0.00007 -0.00002 -0.00004 0.00008 0.00006 0.00099 0.00077 0.00105 0.00105 0.00083 0.00111 0.00100 0.00078 0.00106 0.00001 -0.00015 0.00002 -0.00013 -0.00006 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00017 0.00018 -0.00113 -0.00123 -0.00113 -0.00128 -0.00139 -0.00129 0.00001 0.00000 -0.00004 -0.00005 0.00012 0.00012 0.00006 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 2.66838 2.69057 2.69355 2.82126 2.63361 2.37139 2.43807 2.43879 2.80362 2.78676 1.94209 2.81266 2.95655 2.91088 2.11400 2.86965 2.08838 2.09201 2.67217 2.68682 2.09072 2.08367 2.09034 2.89458 2.08803 2.10866 2.67565 2.07111 2.66605 2.07315 2.09020 2.08488 2.66837 2.83655 2.66859 2.06911 2.06669 2.82786 2.68193 2.68193 2.65762 2.06796 2.65955 2.06486 2.66900 2.66854 2.06504 2.06515 2.02131 2.04261 1.95214 1.95942 2.16821 2.05753 2.05745 1.91180 1.90357 1.93778 1.94502 1.87720 1.88861 1.97691 1.87686 1.88860 1.93992 1.91200 1.86545 2.11458 2.10514 2.06326 1.93785 1.93814 1.92346 1.88074 1.89135 1.89071 1.89951 1.90125 1.98815 1.89908 1.91014 1.86389 2.10432 2.08775 2.09110 2.11467 2.08187 2.08658 1.86036 1.89510 1.90671 1.96222 1.94635 1.89185 2.10918 2.06709 2.10692 2.09968 2.09568 2.08781 2.07526 2.09879 2.10913 1.85532 1.85436 1.97896 1.83349 1.96690 1.96387 2.15055 1.95616 2.17647 2.05511 2.12978 2.09829 2.09954 2.07009 2.11355 2.09565 2.08178 2.10576 2.07381 2.07270 2.13668 2.06654 2.12949 2.08715 2.06967 2.12873 2.08478 3.04812 0.93032 -1.12977 -0.01002 3.13230 1.40812 -2.74206 -0.66254 -2.57957 -0.44657 1.63296 -2.82491 -0.75671 1.32184 1.16613 -3.04886 -0.97031 0.00219 -3.13906 -3.13943 0.00251 -2.98845 1.14424 -0.86505 1.18670 -0.96380 -2.97308 -0.88062 -3.03111 1.24279 1.10196 -3.08905 -0.99385 -3.06838 -0.97620 1.11899 -1.00791 1.08427 -3.10372 -1.82769 1.29127 0.28766 -2.87657 2.34525 -0.81897 3.11791 -0.02803 -0.00158 3.13567 -3.11744 0.03672 0.00217 -3.12685 -3.10754 -1.03306 1.09597 1.10608 -3.10262 -0.97359 -0.92466 1.14982 -3.00433 -0.00067 3.14049 -3.13790 0.00326 -0.00052 -3.13698 3.12848 -0.00798 0.00234 3.13940 -3.13881 -0.00175 3.13460 -1.03988 1.02943 -0.00742 2.10128 -2.11259 -0.00174 -3.13878 3.13474 -0.00230 -3.13832 0.00346 0.00401 -3.13740 3.14135 -0.00012 -0.00042 3.14130 3.14135 -0.00073 -0.00006 3.14104 0.00062 -3.14113 -3.14110 0.00034 0.00032 3.14133 -3.14078 0.00023 3.14159 0.00015 -0.00036 3.14138 3.14113 0.00010 -0.00011 -3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.005063 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.195639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 22 23 23 24 24 25 25 26 26 27 28 21 21 21 17 22 22 9 9 10 14 32 26 11 13 29 12 30 31 15 16 33 34 35 17 36 37 18 38 19 39 40 41 20 21 20 42 43 23 24 25 27 44 28 45 27 28 46 47 1.4121 1.4238 1.4254 1.4928 1.3936 1.2549 1.2902 1.2906 1.4837 1.4746 1.0277 1.4883 1.5645 1.5404 1.1187 1.5185 1.1051 1.107 1.4141 1.4218 1.1064 1.1026 1.1062 1.5318 1.105 1.1159 1.4159 1.096 1.4108 1.0971 1.1061 1.1033 1.412 1.501 1.4122 1.0949 1.0936 1.4964 1.4192 1.4192 1.4063 1.0943 1.4074 1.0927 1.4124 1.4121 1.0928 1.0928 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 10 10 14 6 6 7 8 8 8 11 11 13 10 10 10 12 12 30 11 11 15 10 10 10 33 33 34 8 8 8 17 17 36 12 12 18 12 12 19 4 4 4 14 14 40 15 15 20 16 16 20 18 18 19 1 1 1 2 2 3 4 4 5 22 22 24 23 23 27 23 23 28 9 9 27 24 24 26 25 25 26 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 14 32 32 7 26 26 11 13 29 13 29 29 12 30 31 30 31 31 15 16 16 33 34 35 34 35 35 17 36 37 36 37 37 18 38 38 19 39 39 14 40 41 40 41 41 20 21 21 20 42 42 19 43 43 2 3 18 3 18 18 5 23 23 24 25 25 27 44 44 28 45 45 27 28 28 26 46 46 26 47 47 115.8241 117.0364 111.8536 112.2786 124.226 117.8892 117.8848 109.5364 109.0688 111.0229 111.4425 107.5578 108.2093 113.2734 107.5347 108.2046 111.1498 109.5494 106.8834 121.1564 120.617 118.2143 111.0286 111.0446 110.2094 107.7618 108.3668 108.3273 108.8414 108.9352 113.9081 108.8038 109.4429 106.7929 120.5686 119.6199 119.8111 121.163 119.2808 119.5523 106.5946 108.5878 109.2543 112.4305 111.5036 108.3889 120.8489 118.4321 120.7189 120.3034 120.0732 119.6227 118.9016 120.2514 120.8465 106.304 106.2445 113.3895 105.046 112.696 112.5218 123.2165 112.0804 124.7031 117.7481 122.0276 120.2243 120.2945 118.6052 121.1003 120.0715 119.2738 120.6547 118.8209 118.7559 122.4233 118.4032 122.0148 119.582 118.5833 121.9718 119.4449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 22 22 22 17 17 14 14 14 32 32 32 10 10 10 32 32 32 6 6 7 7 8 8 8 13 13 13 29 29 29 8 8 8 11 11 11 29 29 29 10 10 30 30 31 31 11 11 16 16 11 11 15 15 8 8 8 36 36 36 37 37 37 12 12 38 38 12 12 39 39 15 15 21 21 15 15 15 20 20 20 16 16 42 42 4 4 5 5 22 22 25 25 22 22 24 24 23 23 44 44 23 23 45 45 9 9 28 28 9 9 27 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 17 17 17 22 22 10 10 10 10 10 10 14 14 14 14 14 14 26 26 26 26 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 14 40 41 5 23 11 13 29 11 13 29 17 36 37 17 36 37 27 28 27 28 12 30 31 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 15 16 15 16 15 16 18 38 18 38 19 39 19 39 4 40 41 4 40 41 4 40 41 20 21 20 21 20 42 20 42 19 43 19 43 1 2 3 1 2 3 18 43 18 43 24 25 24 25 27 44 27 44 28 45 28 45 26 46 26 46 26 47 26 47 24 46 24 46 25 47 25 174.566 53.2151 -64.8202 -0.5705 179.4745 80.7139 -157.0726 -37.9252 -147.7381 -25.5246 93.6228 -161.8555 -43.3575 75.7331 66.7916 -174.7105 -55.6199 0.1274 -179.8527 -179.874 0.1459 -171.2135 65.5698 -49.5516 68.0027 -55.2141 -170.3354 -50.4479 -173.6646 71.214 63.1324 -176.9933 -56.95 -175.8104 -55.9361 64.1072 -57.751 62.1233 -177.8334 -104.7164 73.981 16.4855 -164.817 134.3785 -46.924 178.6407 -1.6077 -0.0871 179.6644 -178.615 2.1062 0.12 -179.1588 -178.1058 -59.2339 62.7344 63.3137 -177.8144 -55.846 -53.0365 65.8353 -172.1963 -0.0389 179.9453 -179.79 0.1942 -0.0265 -179.7348 179.2504 -0.4579 0.1332 179.8729 -179.8506 -0.1109 179.6639 -59.5101 59.0471 -0.3519 120.4741 -120.9687 -0.1005 -179.8385 179.6092 -0.1288 -179.8194 0.1912 0.2264 -179.7629 179.9865 -0.007 -0.0239 179.9826 179.985 -0.0397 -0.0041 179.9712 0.0362 -179.9746 -179.9704 0.0187 0.0184 179.9863 -179.9566 0.0113 179.9987 0.0092 -0.0219 179.9886 179.974 0.0052 -0.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.2095095999997 AuxInfo=1/0/N:13,19,16,20,24,25,27,28,14,17,11,15,10,12,23,18,26,22,21,1,2,3,8,9,5,6,7,4/E:(5,6)(7,8)(20,21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:47FFFOO1O1O1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s11;s10;s8;s12;s12;s4s14;s15;s16;s18s19;s1s2s3s18;s4s5;s22;s23;s23;s9;s24s26;s25s26;s10;s11;s11;s8;s13;s13;s13;s14;s14;s15;s16;s17;s17;s19;s20;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168919 0.000000 2.174505 2.174488 0.000000 11.364783 10.561687 10.434201 0.000000 13.151996 12.124937 12.009518 2.302055 0.000000 17.695797 17.071327 17.197614 7.187204 6.973161 0.000000 16.380154 15.952188 16.084807 6.786938 7.287300 2.195197 0.000000 8.246253 7.396512 6.982322 3.677340 5.083855 10.828039 10.187145 0.000000 16.540294 15.981645 16.095964 6.306629 6.445955 1.254740 1.254794 9.875363 0.000000 6.889723 6.251221 5.719551 4.792234 6.457934 11.749717 10.877772 1.465935 10.713969 0.000000 6.170194 5.350156 5.330337 5.246194 7.002477 11.929011 10.954461 2.455056 10.864007 1.539530 0.000000 4.807821 4.310076 4.290602 6.573930 8.450645 12.995182 11.835349 3.818777 11.874564 2.551828 1.509948 0.000000 6.430333 5.801654 4.881428 6.043764 7.443632 13.113473 12.311677 2.428261 12.108196 1.528769 2.551707 3.077923 0.000000 9.091826 8.347746 8.070839 2.391798 4.212401 9.434599 8.737748 1.453405 8.452442 2.400468 3.040381 4.377839 3.704359 0.000000 3.679435 2.999495 2.982172 7.752344 9.479441 14.326420 13.209453 4.651439 13.222753 3.380273 2.516710 1.394892 3.294939 5.484917 0.000000 4.987822 4.988068 4.968510 6.842736 8.923654 12.768494 11.410053 4.629079 11.592252 3.379060 2.515885 1.394930 4.101521 4.837844 2.416138 0.000000 10.491350 9.592501 9.374693 1.421677 2.718875 8.573785 8.205996 2.446076 7.721204 3.753693 4.375126 5.800094 4.849116 1.520213 6.839726 6.315628 0.000000 2.392399 2.391763 2.377750 8.977033 10.794642 15.355017 14.107312 5.961017 14.214467 4.609383 3.799579 2.415876 4.425859 6.726214 1.394830 2.789751 8.134396 0.000000 4.130749 4.647940 4.630944 8.204417 10.310046 13.912858 12.438610 5.943614 12.711924 4.608529 3.799056 2.415934 5.055105 6.209920 2.789811 1.394831 7.698990 2.415973 0.000000 2.736013 3.467478 3.453943 9.175774 11.168880 15.163730 13.752541 6.509964 13.979571 5.114006 4.299609 2.789661 5.190124 7.034347 2.416021 2.415975 8.509728 1.394881 1.394859 0.000000 1.365929 1.365778 1.364904 10.248595 11.943527 16.765028 15.563051 7.033269 15.640567 5.735005 5.016168 3.782157 5.239763 7.956699 2.500539 4.281304 9.306674 1.491553 3.781658 2.499738 0.000000 12.655630 11.760073 11.668899 1.361754 1.221213 6.397404 6.397242 4.800175 5.694417 6.036882 6.501622 7.874585 7.195991 3.658165 9.014505 8.184196 2.361359 10.270595 9.550188 10.509925 11.509484 0.000000 13.546174 12.751243 12.726847 2.343680 2.384293 4.941050 4.941180 6.017955 4.209622 7.115293 7.468542 8.738645 8.382337 4.719611 9.970914 8.849484 3.663105 11.154516 10.164601 11.241634 12.468863 1.484796 0.000000 14.903243 14.047191 14.051841 3.641540 2.858737 4.121660 4.721508 7.266035 3.714134 8.433587 8.796365 10.096205 9.650942 6.033245 11.307176 10.231728 4.845521 12.511016 11.548304 12.620709 13.807214 2.494656 1.394840 0.000000 13.143762 12.515566 12.517435 2.665161 3.619521 4.721410 4.121781 6.161931 3.714136 7.029100 7.268220 8.380474 8.408450 4.739267 9.695157 8.278591 4.084701 10.773194 9.518540 10.694208 12.160024 2.493869 1.394900 2.415999 0.000000 15.467277 14.837347 14.911909 4.924364 5.048945 2.305901 2.305961 8.537119 1.419910 9.443817 9.647297 10.735057 10.811801 7.134251 12.059907 10.559748 6.330311 13.111337 11.746341 12.968271 14.511916 4.274508 2.789712 2.415995 2.415954 0.000000 15.810657 15.036669 15.088134 4.758096 4.251632 2.727487 3.569757 8.433824 2.437613 9.508173 9.799109 11.016942 10.791542 7.121240 12.282688 11.013011 6.066871 13.426414 12.275696 13.423265 14.771663 3.775855 2.415985 1.394928 2.789734 1.394828 0.000000 14.164256 13.616714 13.670438 4.059665 4.796258 3.569861 2.727750 7.503447 2.437799 8.287717 8.454105 9.469438 9.696199 6.063931 10.816942 9.226683 5.478264 11.823816 10.388954 11.630387 13.244870 3.775245 2.415963 2.789774 1.394790 1.394934 2.416017 0.000000 7.055948 6.740238 6.049245 4.812616 6.676882 11.502950 10.499917 2.111170 10.423018 1.098622 2.173327 2.788579 2.122114 2.538571 3.780398 3.173832 3.988600 4.806566 4.345751 5.039916 6.037896 6.115287 7.051905 8.405001 6.808314 9.209040 9.390591 7.993144 0.000000 6.264470 5.076605 5.295470 5.563167 7.057135 12.317271 11.477442 2.703507 11.306574 2.176478 1.099222 2.135517 2.813087 3.487096 2.646056 3.349010 4.575748 4.012195 4.506860 4.770013 5.010079 6.704869 7.766641 9.028632 7.714700 10.055122 10.095031 8.939151 3.083096 0.000000 6.859562 6.076064 6.261488 4.655620 6.547222 11.033903 10.006173 2.708444 9.953075 2.195266 1.095916 2.112109 3.508251 2.745380 3.326559 2.620024 4.031289 4.480373 3.984052 4.741040 5.790293 5.919172 6.744336 8.079228 6.439750 8.776796 9.002652 7.565906 2.559608 1.741953 0.000000 8.751056 7.958756 7.315579 3.932770 5.055887 11.064997 10.533467 1.020018 10.159773 2.051104 3.333218 4.575101 2.483291 2.026357 5.283008 5.386905 2.630399 6.555596 6.639636 7.145894 7.538507 4.921017 6.210471 7.389768 6.478598 8.800671 8.605255 7.836574 2.508044 3.553028 3.695874 0.000000 7.278063 6.756023 5.621649 6.064748 7.300781 13.112668 12.399957 2.642287 12.144938 2.177803 3.504466 4.100862 1.096621 3.878125 4.345273 4.993614 4.843369 5.391167 5.926177 6.097895 6.136718 7.135085 8.357671 9.577625 8.468642 10.832604 10.746123 9.770540 2.496000 3.791052 4.347408 2.255999 0.000000 5.553891 5.207185 4.039684 6.899175 8.437889 13.842744 12.908344 3.391010 12.792123 2.182483 2.874815 2.827668 1.094284 4.524508 2.804204 3.724856 5.792766 3.689155 4.429546 4.414624 4.455819 8.110797 9.222640 10.528136 9.128471 11.539947 11.614614 10.362625 2.432037 3.266580 3.877969 3.500531 1.752852 0.000000 6.409333 5.448825 4.711297 6.418384 7.604381 13.569877 12.870682 2.751801 12.604745 2.184639 2.784322 3.385615 1.095790 4.158646 3.309853 4.625437 5.128707 4.514420 5.551501 5.505662 5.121320 7.485175 8.752186 9.970802 8.891941 11.276770 11.166935 10.215071 3.054474 2.600226 3.791534 2.841642 1.770770 1.776295 0.000000 8.826710 8.052565 8.027896 2.579978 4.577410 9.245843 8.415648 2.126740 8.216574 2.685139 2.738051 4.023571 4.154666 1.094729 5.232848 4.361111 2.123856 6.434735 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4.963972 6.065180 5.007593 3.100430 2.584272 7.378476 6.503019 0.000000 10.429989 9.224232 9.338197 2.128815 2.788623 9.081281 8.871457 2.740183 8.307312 4.021793 4.216389 5.692511 5.091040 2.191467 6.702864 6.335781 1.103292 8.047390 7.742479 8.513351 9.163142 2.759797 4.126810 5.160327 4.750852 6.840317 6.456186 6.131908 4.587257 4.164553 3.697391 3.156261 5.422638 6.033015 4.982245 2.489389 3.102607 6.598206 5.905037 1.791827 0.000000 4.833403 5.615366 5.621433 8.666246 10.780764 14.475237 12.978116 6.592614 13.261227 5.310668 4.730313 3.456570 5.893168 6.782236 3.915564 2.176550 8.199915 3.425605 1.094927 2.172932 4.701605 10.023814 10.621782 12.016045 10.001806 12.239934 12.775699 10.890933 4.713813 5.595581 4.860479 7.333333 6.505123 5.267507 6.680728 6.105909 6.853163 5.011497 2.500591 8.961065 8.365509 0.000000 2.415915 3.787363 3.794069 10.351107 12.249571 16.612503 15.253812 7.662004 15.440773 6.237440 5.471020 3.952715 6.321655 8.249959 3.449318 3.443922 9.608588 2.178502 2.184953 1.093642 2.751580 11.678825 12.473741 13.842450 12.036870 14.335226 14.729297 13.036870 5.978819 5.967284 5.940920 8.311297 7.055970 5.417491 6.862312 7.680996 8.513872 4.348160 4.346507 10.280712 9.599177 2.514162 0.000000 15.392178 14.237850 14.441405 4.033018 2.533885 4.859294 5.785261 7.473475 4.676353 8.823954 9.178066 10.549943 9.909651 6.379969 11.704686 10.851639 5.034734 12.976579 12.210214 13.219283 14.189603 2.664779 2.167694 1.094321 3.441779 3.426005 2.182942 3.932789 9.042954 9.267440 8.452580 7.573163 9.930669 10.903358 9.900737 6.639220 6.506379 11.698565 10.115558 5.010140 5.134263 12.566687 14.262178 0.000000 12.611801 11.952125 12.085446 2.410778 4.018108 5.781488 4.849519 5.615644 4.670746 6.485178 6.815301 7.827727 7.866420 4.143819 9.193688 7.639900 3.816854 10.218862 8.846063 10.076313 11.629856 2.765164 2.173642 3.444975 1.092680 3.423830 3.935599 2.177784 6.231949 7.385082 5.967745 6.059177 7.941023 8.619670 8.298351 3.968717 3.870075 9.563157 6.684183 4.437007 4.396964 8.944085 11.015975 4.332143 0.000000 17.152224 16.126305 16.421067 5.836142 4.970855 2.428413 3.973711 9.529918 2.692655 10.765725 11.069917 12.315390 11.975559 8.256137 13.563746 12.388619 7.124408 14.740055 13.664248 14.798096 16.040483 4.686154 3.453930 2.191207 3.935396 2.170908 1.092769 3.453733 10.801783 11.303071 10.229789 9.712403 11.981928 12.909109 12.100762 8.345684 8.198979 13.693053 11.526971 7.240581 7.323863 13.852229 15.784878 2.550943 5.028021 0.000000 14.700655 14.141471 14.384786 4.851024 5.862680 3.969494 2.423358 8.146488 2.688656 8.941111 9.198070 10.073615 10.340043 6.672170 11.459323 9.691866 6.314974 12.373645 10.756731 12.065579 13.819869 4.737780 3.452506 3.931171 2.191736 2.169265 3.452847 1.092833 8.578545 9.811121 8.287618 8.576043 10.384084 11.039530 10.820618 6.419821 6.305323 11.912505 8.665161 6.848977 6.820060 10.667590 12.919235 5.025300 2.543168 4.335001 0.000000 0.4288693 0.0359527 0.0341908 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 110391 LenC2= 14258 LenP2D= 43604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.13D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1442.92085375188 -1443.03560102322 -0.114747271333 -1437.81034918842 5.225251834801 -1443.16254608728 -5.352196898864 -1441.79584686621 1.366699221069 -1443.50637829981 -1.710531433600 -1443.52566792904 -0.019289629232 -1443.53798390853 -0.012315979485 -1443.53892501286 -0.000941104333 -1443.53935350429 -0.000428491426 -1443.53949922422 -0.000145719928 -1443.53951207816 -0.000012853945 -1443.53941215149 0.000099926670 -1443.53939686871 0.000015282781 -1443.53942226365 -0.000025394935 -1443.53942214985 0.000000113792 -1443.53942287342 -0.000000723571 -1443.53942335521 -0.000000481783 -1443.53942343497 -0.000000079765 -1443.53942343969 -0.000000004721 -1443.53942343983 -0.000000000137 -1443.53942343996 -0.000000000129 -1443.53942344 22 1.438960520115e+03 -8.103393782562e+03 2.860389531711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16342937e-01 2.43509975e-01 -8.83792622e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025717344 -0.032340847 -0.011434744 -0.000628472 0.012186986 0.045205504 -0.005886131 0.039757064 -0.026656262 0.002722915 -0.022849997 -0.005742685 -0.001545970 0.048878196 0.009895792 0.044617895 0.022460783 0.011334281 -0.017720486 -0.046582581 -0.012481131 0.002631185 -0.000459984 0.008595509 0.004670724 -0.003854884 -0.000138371 -0.011092045 0.011249992 0.003371644 -0.007061670 -0.005226605 0.006747203 0.014819150 0.013487078 0.003905564 -0.005644778 -0.000221824 -0.000764853 0.017936346 -0.003028021 0.002390586 -0.005833934 0.007228594 0.003677721 0.003037006 -0.008684513 -0.004818920 -0.026475049 0.017521005 0.002630397 -0.005808038 -0.003346734 -0.000102671 0.002102776 -0.008147279 -0.003820946 -0.008485214 -0.012146208 -0.004110470 0.021817960 -0.013362472 -0.005249149 0.022316874 -0.033747553 -0.003807450 -0.014179994 0.004288879 -0.001046145 0.009071669 0.005769823 0.002519201 -0.000752006 -0.015800716 -0.003495648 -0.020103544 0.017567526 0.000768733 0.011130392 0.014082291 0.004639355 -0.011149207 -0.012684487 -0.004312415 0.002003058 -0.012179357 -0.007972771 0.000731220 0.007842842 0.000021716 0.008026279 -0.001653963 -0.001485084 -0.001174021 0.010103681 -0.003923354 0.003674009 0.004090877 -0.004747595 -0.004691217 -0.003338006 -0.000606798 -0.000959695 0.003339514 0.004925992 -0.004386033 -0.002945098 0.005307644 0.004216425 -0.007836739 -0.011264412 0.000378272 0.005187784 0.002436914 0.006772850 -0.000703112 0.000040261 0.001258557 0.007902292 -0.002485291 -0.001914613 0.005146976 0.003505222 -0.000020443 -0.005727088 -0.001961839 -0.005652509 -0.001308705 0.000030695 -0.002927708 0.005509321 0.000748964 -0.004978348 0.004070410 0.000107875 0.005771600 -0.004268200 -0.000030268 0.005081310 -0.005226941 -0.000347504 0.048878196 0.012812490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1443.57102242858 -1443.57114567981 -0.000123251221 -1443.57114526617 0.000000413635 -1443.57123605455 -0.000090788380 -1443.57122608342 0.000009971135 -1443.57123970667 -0.000013623259 -1443.57123722130 0.000002485378 -1443.57123912039 -0.000001899089 -1443.57124007892 -0.000000958531 -1443.57124016530 -0.000000086385 -1443.57124016545 -0.000000000150 -1443.57124016554 -0.000000000086 -1443.57124017 12 1.436933013032e+03 -8.007179566909e+03 2.813813088033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13102 0.86124 1.03067 0.90953 1.24148 1.27317 1.39733 0.39863 0.42499 0.49613 1.13104 0.86124 1.03050 0.91518 1.41640 1.39335 1.09641 0.50284 0.49291 0.32687 1.13104 0.86124 1.03028 0.91546 1.38797 1.17023 1.34790 0.48803 0.36864 0.46868 1.13239 0.85929 0.94860 0.90231 0.98662 1.19386 1.23800 0.17764 0.40024 0.44759 1.13254 0.85914 0.97683 0.85979 1.29981 1.04797 1.02434 0.44817 0.23044 0.36017 1.13277 0.85881 0.99244 0.93115 0.98688 1.26303 1.03373 0.24572 0.40342 0.35092 1.13277 0.85881 0.99228 0.93075 1.35343 0.91208 1.01851 0.44444 0.21460 0.34318 1.15931 0.83107 0.82529 0.77768 0.89450 0.95743 1.20361 0.08840 0.16853 0.43441 1.15967 0.83046 0.89546 0.64597 0.98383 0.96626 0.95702 0.14126 0.12361 0.26867 1.17442 0.81415 0.73420 0.55035 0.80353 0.88024 0.88059 -0.00471 0.08431 0.12923 1.17427 0.81408 0.72324 0.68821 0.88700 0.90573 0.88236 0.16233 0.20369 0.13788 1.17442 0.81396 0.75759 0.39164 0.90822 0.88571 0.78111 -0.19487 -0.15652 0.10422 1.17423 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0.88975 0.76732 0.14111 0.03794 0.20189 1.17443 0.81398 0.77258 0.35948 0.83269 0.87907 0.85000 -0.10347 -0.11789 0.15074 1.17438 0.81403 0.75534 0.56698 0.96132 0.88367 0.77068 0.16026 0.06714 0.19646 1.17438 0.81404 0.75531 0.55955 0.89659 0.94480 0.77418 0.04539 0.17720 0.20262 0.51691 0.27291 0.51165 0.25387 0.51331 0.27177 0.50483 0.22806 0.51039 0.27416 0.50984 0.24261 0.50783 0.26949 0.51601 0.26478 0.51209 0.27427 0.51256 0.21981 0.51531 0.24538 0.51160 0.26304 0.51063 0.23764 0.51488 0.24851 0.51145 0.22006 0.50791 0.20915 0.51007 0.21073 0.50563 0.20208 0.50590 0.20429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.164192 -0.166735 -0.169477 -0.286541 -0.239191 -0.198872 -0.200846 -0.340224 0.027786 -0.046316 -0.578789 0.534519 -0.741691 -0.389425 -0.509721 -0.390165 -0.270193 0.300308 -0.209200 -0.385339 0.243600 0.202901 0.234392 -0.318709 -0.310562 0.388381 -0.350263 -0.344043 0.210180 0.234483 0.214924 0.267114 0.215455 0.247558 0.222686 0.219218 0.213635 0.267631 0.239307 0.225353 0.251732 0.236606 0.268488 0.282940 0.279196 0.292282 0.289818 0.00000 -4.60595354e-01 1.79051472e-01 -1.13270650e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1707 0.4551 -2.8791 3.1411 -257.8905 -164.8168 -162.6834 22.2131 10.6599 -1.6713 -62.7603 30.3134 32.4468 22.2131 10.6599 -1.6713 -132.4510 -29.0503 -19.1779 -113.2941 162.4088 -66.4849 21.7776 0.7681 -29.0810 -19.4928 -41747.9018 -2561.3620 -711.7284 2389.1250 716.0954 239.7768 -31.7853 103.8044 -5.0606 -6138.7982 -5519.3915 -511.5641 100.8808 79.1827 -15.6297 0 -1443.5712402 5.394E-9 2.038E-5 -46.660711,22.5372988,24.1234122,16.5148756,7.9253446,-1.2425834 C01 [X(C19H19F3N2O4)] -0.4605954 0.1790515 -1.1327065 @ 0.000050965 0.000035855 0.000007496 0.000003778 -0.000015848 0.000003393 0.000015857 -0.000020672 0.000008456 0.000064028 -0.000038113 -0.000032958 -0.000001995 -0.000035542 -0.000007862 -0.000039704 -0.000010123 -0.000015321 -0.000002127 0.000038750 0.000013338 -0.000042681 0.000010157 0.000027804 0.000064024 -0.000051246 -0.000002083 0.000027882 0.000004918 0.000018002 0.000012966 0.000019722 -0.000013043 -0.000016457 -0.000003496 -0.000003942 -0.000010787 0.000006980 -0.000008401 0.000032721 -0.000012594 -0.000004957 0.000001823 -0.000001439 -0.000002182 0.000012100 0.000003700 0.000002996 -0.000090852 0.000032161 0.000028543 0.000015379 -0.000005623 -0.000010418 -0.000005089 -0.000003465 -0.000001740 0.000001209 0.000004797 0.000016114 -0.000084347 0.000012846 -0.000004378 -0.000029162 0.000057450 0.000016946 0.000021246 -0.000021686 0.000000833 -0.000024436 0.000005362 -0.000003060 -0.000011881 0.000014067 0.000001098 -0.000022398 0.000017433 0.000001451 0.000007786 -0.000023687 -0.000009338 0.000025126 -0.000001209 0.000002705 0.000000755 -0.000004604 -0.000006523 -0.000000021 -0.000001922 -0.000000074 0.000002083 -0.000007807 0.000012257 0.000003348 -0.000000752 -0.000013359 -0.000001816 0.000003057 -0.000002263 -0.000000286 0.000000586 -0.000001055 0.000002184 -0.000000032 0.000004059 -0.000010885 0.000004869 -0.000001232 0.000011363 -0.000013303 -0.000005601 0.000002169 0.000005490 0.000000025 -0.000001622 -0.000000762 -0.000000674 0.000001869 0.000000614 -0.000011033 0.000021240 0.000004070 -0.000001006 -0.000002489 -0.000001789 0.000000999 -0.000002231 -0.000004641 -0.000001288 0.000010538 -0.000002269 0.000000530 0.000003765 -0.000009543 -0.000001904 -0.000001651 0.000009815 0.000001875 -0.000013290 -0.000000532 -0.000003225 377.2095095999997 AuxInfo=1/0/N:13,19,16,20,24,25,27,28,14,17,11,15,10,12,23,18,26,22,21,1,2,3,8,9,5,6,7,4/E:(5,6)(7,8)(20,21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:47FFFOO1O1O1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s11;s10;s8;s12;s12;s4s14;s15;s16;s18s19;s1s2s3s18;s4s5;s22;s23;s23;s9;s24s26;s25s26;s10;s11;s11;s8;s13;s13;s13;s14;s14;s15;s16;s17;s17;s19;s20;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000052725 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H19F3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.2095095999997 0 1 AuxInfo=1/0/N:13,19,16,20,24,25,27,28,14,17,11,15,10,12,23,18,26,22,21,1,2,3,8,9,5,6,7,4/E:(5,6)(7,8)(20,21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:47FFFOO1O1O1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s11;s10;s8;s12;s12;s4s14;s15;s16;s18s19;s1s2s3s18;s4s5;s22;s23;s23;s9;s24s26;s25s26;s10;s11;s11;s8;s13;s13;s13;s14;s14;s15;s16;s17;s17;s19;s20;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16833.inp" -scrdir="/scratch/" chk=000052725-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000022 0.074462 0.017950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.617257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2312.8622580207 318 748 318 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.2095095999997 AuxInfo=1/0/N:13,19,16,20,24,25,27,28,14,17,11,15,10,12,23,18,26,22,21,1,2,3,8,9,5,6,7,4/E:(5,6)(7,8)(20,21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:47FFFOO1O1O1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s11;s10;s8;s12;s12;s4s14;s15;s16;s18s19;s1s2s3s18;s4s5;s22;s23;s23;s9;s24s26;s25s26;s10;s11;s11;s8;s13;s13;s13;s14;s14;s15;s16;s17;s17;s19;s20;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269385 0.000000 2.269801 2.261103 0.000000 11.572432 10.661415 10.687251 0.000000 13.196324 12.009325 12.083628 2.330920 0.000000 18.219219 17.382411 17.730072 7.342233 7.057078 0.000000 17.053813 16.447783 16.772408 6.953384 7.407227 2.281138 0.000000 8.488410 7.658739 7.252275 3.729780 5.112673 11.051960 10.451827 0.000000 17.109857 16.360817 16.681875 6.465271 6.548192 1.290234 1.290613 10.114743 0.000000 7.100370 6.479999 5.953559 4.930859 6.527187 12.129649 11.321232 1.483669 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14.749513 4.758181 3.855877 2.457803 4.700779 6.955162 1.415895 2.806533 8.185995 0.000000 4.196316 4.705452 4.707710 8.283410 10.285305 14.463918 13.108339 5.899287 13.286290 4.558392 3.857035 2.467367 5.053327 6.268317 2.820658 1.410802 7.659418 2.432181 0.000000 2.784152 3.535324 3.537758 9.310484 11.175552 15.703547 14.420840 6.590073 14.550823 5.180638 4.377402 2.859104 5.341493 7.193380 2.459466 2.448492 8.534389 1.412033 1.412167 0.000000 1.412126 1.423780 1.425400 10.424096 11.941615 17.225202 16.180164 7.266186 16.153079 5.936073 5.059498 3.815740 5.605011 8.226258 2.506326 4.307258 9.380899 1.501038 3.817240 2.532265 0.000000 12.827556 11.791479 11.882396 1.393641 1.254923 6.473487 6.491995 4.877066 5.778076 6.184539 6.594488 7.955395 7.330453 3.719295 9.141073 8.257277 2.446039 10.399685 9.630022 10.630145 11.642020 0.000000 13.804382 12.858521 13.025231 2.397775 2.439730 5.018091 5.016708 6.120802 4.282473 7.319010 7.677065 8.931767 8.558749 4.808598 10.192494 9.045220 3.774665 11.377007 10.359860 11.464385 12.686097 1.496402 0.000000 15.119564 14.081757 14.296965 3.698313 2.880383 4.179929 4.803348 7.355699 3.780237 8.621074 8.962687 10.257367 9.805695 6.119747 11.482980 10.421757 4.938581 12.696306 11.743053 12.826598 13.973909 2.496193 1.419227 0.000000 13.573071 12.812019 12.990294 2.774340 3.711755 4.805915 4.179680 6.340741 3.781931 7.340866 7.666081 8.757556 8.683582 4.900551 10.096170 8.648009 4.266550 11.168610 9.877617 11.082429 12.553354 2.550675 1.419220 2.460940 0.000000 15.909062 15.098718 15.375055 5.011500 5.087650 2.382497 2.382758 8.695997 1.488324 9.750651 10.036860 11.127486 11.073191 7.284054 12.456621 10.988969 6.477088 13.519851 12.179421 13.404627 14.900829 4.289834 2.794150 2.421217 2.424149 0.000000 16.133488 15.165568 15.432927 4.848419 4.286195 2.774420 3.652982 8.568594 2.497330 9.764552 10.074917 11.293387 11.005944 7.254401 12.563131 11.330938 6.198135 13.719826 12.599232 13.748142 15.040306 3.798315 2.450647 1.406344 2.843090 1.412386 0.000000 14.685737 13.987929 14.224122 4.181698 4.886683 3.651877 2.772996 7.709712 2.496288 8.648420 8.934293 9.942874 10.013360 6.253824 11.302213 9.714463 5.673857 12.311455 10.870929 12.127395 13.722984 3.833769 2.448780 2.838853 1.407361 1.412145 2.475432 0.000000 7.173214 6.875648 6.265879 5.039466 6.901768 11.979286 10.990523 2.154886 10.898910 1.118673 2.180617 2.729220 2.168193 2.679788 3.875700 2.925532 4.164782 4.856382 4.139105 4.976543 6.159720 6.380492 7.354770 8.717616 7.177601 9.599782 9.762239 8.407146 0.000000 6.359631 5.124792 5.221257 5.697701 6.945680 12.780786 12.114184 2.752488 11.833618 2.170451 1.105128 2.176761 2.737992 3.702330 2.674194 3.459881 4.513532 4.082370 4.635557 4.894373 5.037980 6.780395 7.975287 9.174137 8.139694 10.455788 10.358449 9.449306 3.078483 0.000000 6.951435 6.028794 6.285421 4.695805 6.369605 11.475937 10.618950 2.635227 10.453089 2.180699 1.107045 2.157911 3.500338 2.857926 3.344540 2.769518 3.872069 4.538411 4.134031 4.866581 5.811963 5.909282 6.885193 8.174478 6.810745 9.144411 9.229309 8.039151 2.563951 1.776930 0.000000 9.023718 8.234548 7.604739 4.066708 5.167079 11.325696 10.829913 1.027696 10.436301 2.095847 3.342391 4.619384 2.477373 2.092779 5.476419 5.342354 2.735669 6.747619 6.637893 7.261599 7.793578 5.077547 6.378820 7.539799 6.710492 9.002860 8.790154 8.085864 2.695876 3.475855 3.635914 0.000000 7.588396 7.222407 6.027354 6.267896 7.560012 13.446582 12.725657 2.755055 12.475382 2.195395 3.533150 4.120762 1.106355 3.983375 4.604280 4.808929 5.045482 5.603276 5.772378 6.129957 6.484433 7.395484 8.606066 9.832283 8.738391 11.096694 11.022966 10.053668 2.500913 3.777744 4.350719 2.399282 0.000000 5.811717 5.497416 4.314325 7.076331 8.526890 14.288159 13.436533 3.430570 13.264358 2.192783 2.791439 2.805750 1.102630 4.664019 2.958951 3.630668 5.872493 3.860262 4.397689 4.503736 4.703208 8.292835 9.469264 10.752659 9.495879 11.908504 11.917012 10.790020 2.528013 3.037200 3.833169 3.557969 1.784404 0.000000 7.000986 6.147321 5.263607 6.376687 7.415014 13.717556 13.140827 2.692734 12.800943 2.184840 2.846063 3.604600 1.106164 4.156081 3.795874 4.735524 4.982689 5.008488 5.752860 5.877495 5.715929 7.415270 8.744904 9.911204 9.030141 11.372858 11.178592 10.401043 3.094135 2.565735 3.784990 2.604262 1.794119 1.790654 0.000000 8.934102 8.167618 8.183765 2.674407 4.680834 9.587656 8.771647 2.110193 8.559909 2.668013 2.872717 4.044559 4.154592 1.104959 5.344105 4.255600 2.158323 6.500149 5.639054 6.636616 7.835028 4.011404 4.920151 6.274595 4.818306 7.215952 7.315126 6.104158 2.710756 3.480440 2.180014 2.986121 4.549933 4.845622 4.560952 0.000000 9.813348 9.272130 8.887719 2.601964 4.582881 9.441832 8.640500 2.180218 8.420432 2.981466 3.946850 5.046939 4.147139 1.115851 6.311006 5.165100 2.174702 7.421614 6.474553 7.503954 8.745637 3.905868 4.794273 6.138543 4.698960 7.078034 7.172514 5.979004 2.751368 4.578196 3.638691 2.493060 4.086222 4.960926 4.700393 1.782836 0.000000 4.089420 2.858014 2.851286 8.055177 9.375265 15.075878 14.257298 4.840532 14.078060 3.723067 2.763420 2.175475 3.514900 5.904837 1.095983 3.430867 6.894044 2.179188 3.916588 3.447852 2.700758 9.192185 10.347582 11.578446 10.399174 12.742825 12.729747 11.661393 4.311282 2.434746 3.640656 5.380765 4.569843 2.998759 3.393886 5.631790 6.592816 0.000000 6.123341 6.083145 6.087507 6.185274 8.282420 12.345976 11.045428 4.292226 11.175370 3.240607 2.754395 2.179653 4.297811 4.314072 3.428314 1.097068 5.707919 3.903526 2.172711 3.438524 5.404254 7.544160 8.218238 9.612541 7.718796 10.040707 10.455795 8.735643 2.653933 3.802749 2.630085 5.129060 4.931147 4.110198 5.077984 3.605472 4.466312 4.339252 0.000000 11.163519 10.169001 9.903591 2.122373 2.617630 9.038146 8.873982 2.727332 8.284418 4.195676 4.980381 6.427949 5.011285 2.205153 7.461812 6.994852 1.106093 8.784341 8.389196 9.205017 9.913954 2.666868 4.071127 5.072239 4.752239 6.810442 6.387777 6.135104 4.605727 5.058500 4.702954 2.588687 4.963972 6.065180 5.007594 3.100430 2.584272 7.378476 6.503019 0.000000 10.429989 9.224232 9.338197 2.128815 2.788623 9.081280 8.871456 2.740183 8.307311 4.021793 4.216390 5.692511 5.091040 2.191468 6.702863 6.335782 1.103292 8.047390 7.742478 8.513351 9.163142 2.759797 4.126809 5.160327 4.750851 6.840316 6.456186 6.131907 4.587258 4.164554 3.697391 3.156261 5.422638 6.033015 4.982246 2.489389 3.102607 6.598206 5.905037 1.791828 0.000000 4.833402 5.615366 5.621433 8.666245 10.780765 14.475237 12.978115 6.592614 13.261227 5.310669 4.730313 3.456570 5.893169 6.782237 3.915565 2.176550 8.199916 3.425605 1.094927 2.172932 4.701605 10.023814 10.621782 12.016045 10.001807 12.239933 12.775699 10.890933 4.713814 5.595581 4.860479 7.333333 6.505123 5.267507 6.680729 6.105909 6.853163 5.011497 2.500591 8.961065 8.365509 0.000000 2.415914 3.787363 3.794068 10.351107 12.249572 16.612503 15.253812 7.662003 15.440773 6.237440 5.471019 3.952715 6.321655 8.249960 3.449318 3.443922 9.608589 2.178502 2.184954 1.093642 2.751579 11.678825 12.473741 13.842450 12.036870 14.335226 14.729297 13.036870 5.978819 5.967284 5.940920 8.311296 7.055970 5.417491 6.862312 7.680995 8.513872 4.348160 4.346506 10.280712 9.599177 2.514162 0.000000 15.392178 14.237850 14.441404 4.033018 2.533884 4.859294 5.785261 7.473475 4.676353 8.823954 9.178066 10.549942 9.909650 6.379969 11.704685 10.851639 5.034734 12.976579 12.210213 13.219282 14.189603 2.664778 2.167693 1.094321 3.441778 3.426005 2.182942 3.932789 9.042954 9.267439 8.452579 7.573162 9.930669 10.903357 9.900737 6.639219 6.506379 11.698565 10.115558 5.010139 5.134262 12.566687 14.262178 0.000000 12.611801 11.952125 12.085446 2.410778 4.018108 5.781487 4.849518 5.615645 4.670745 6.485179 6.815302 7.827727 7.866420 4.143819 9.193688 7.639900 3.816855 10.218861 8.846063 10.076313 11.629856 2.765164 2.173642 3.444975 1.092680 3.423829 3.935599 2.177784 6.231950 7.385082 5.967745 6.059178 7.941023 8.619670 8.298352 3.968718 3.870075 9.563158 6.684184 4.437007 4.396964 8.944085 11.015975 4.332142 0.000000 17.152223 16.126305 16.421066 5.836142 4.970855 2.428414 3.973711 9.529918 2.692655 10.765725 11.069917 12.315390 11.975559 8.256137 13.563745 12.388619 7.124407 14.740055 13.664248 14.798096 16.040482 4.686154 3.453930 2.191207 3.935395 2.170909 1.092768 3.453733 10.801783 11.303071 10.229789 9.712402 11.981928 12.909109 12.100762 8.345684 8.198978 13.693053 11.526972 7.240580 7.323862 13.852229 15.784878 2.550943 5.028020 0.000000 14.700654 14.141472 14.384785 4.851024 5.862680 3.969494 2.423358 8.146488 2.688656 8.941111 9.198071 10.073615 10.340043 6.672169 11.459323 9.691866 6.314974 12.373644 10.756731 12.065579 13.819869 4.737780 3.452506 3.931170 2.191736 2.169264 3.452846 1.092832 8.578545 9.811121 8.287618 8.576044 10.384084 11.039530 10.820618 6.419821 6.305323 11.912506 8.665162 6.848977 6.820059 10.667591 12.919235 5.025300 2.543168 4.335001 0.000000 C19H19F3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.2095095999997 AuxInfo=1/0/N:13,19,16,20,24,25,27,28,14,17,11,15,10,12,23,18,26,22,21,1,2,3,8,9,5,6,7,4/E:(5,6)(7,8)(20,21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:47FFFOO1O1O1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s11;s10;s8;s12;s12;s4s14;s15;s16;s18s19;s1s2s3s18;s4s5;s22;s23;s23;s9;s24s26;s25s26;s10;s11;s11;s8;s13;s13;s13;s14;s14;s15;s16;s17;s17;s19;s20;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4288692 0.0359527 0.0341908 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 110391 LenC2= 14258 LenP2D= 43604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.13D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1442.94051270330 -1443.05818929865 -0.117676595355 -1438.01652395605 5.041665342603 -1443.15749578720 -5.140971831147 -1441.84739912217 1.310096665025 -1443.53654854415 -1.689149421978 -1443.55323695940 -0.016688415246 -1443.56923814679 -0.016001187389 -1443.57093289183 -0.001694745043 -1443.57103790049 -0.000105008657 -1443.57111724982 -0.000079349334 -1443.57115164144 -0.000034391625 -1443.57116375230 -0.000012110858 -1443.57117533697 -0.000011584664 -1443.57122910685 -0.000053769881 -1443.57123169948 -0.000002592628 -1443.57123084701 0.000000852467 -1443.57123265103 -0.000001804021 -1443.57123293406 -0.000000283034 -1443.57123299991 -0.000000065844 -1443.57123300235 -0.000000002438 -1443.57123300268 -0.000000000336 -1443.57123300269 -0.000000000005 -1443.57123300275 -0.000000000064 -1443.57123300 24 1.436933075688e+03 -8.007179769183e+03 2.813813202472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652392 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 6.78D+02 1.40D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 4.81D+02 5.14D+00. 141 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.59D+00 1.00D-01. 141 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.10D-03 3.07D-03. 104 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.80D-07 3.30D-05. 22 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.83D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 3.63D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 693 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.038 -15.429 243.357 -7.219 -31.727 142.839 577.069 -5.373 529.554 -30.008 -122.800 262.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6540.400S 2017-05-18T08:46:56.000+02:00 -24.30921 -24.30135 -24.30135 -18.82974 -18.81297 -18.81289 -18.78259 -14.22331 -14.00304 -10.15409 -10.05315 -9.99397 -9.97313 -9.96469 -9.95406 -9.95356 -9.95298 -9.95278 -9.95160 -9.94998 -9.94705 -9.94166 -9.93715 -9.93594 -9.93374 -9.93276 -9.91533 -9.90135 -1.18822 -1.12230 -1.11489 -1.10674 -1.03077 -0.96721 -0.95304 -0.84869 -0.83489 -0.81457 -0.76607 -0.74925 -0.72833 -0.72327 -0.71347 -0.68686 -0.66314 -0.64621 -0.63789 -0.59851 -0.59129 -0.57515 -0.57115 -0.56414 -0.54401 -0.53409 -0.51468 -0.51467 -0.51337 -0.49981 -0.49083 -0.48092 -0.46838 -0.46609 -0.46457 -0.44680 -0.44242 -0.43755 -0.43487 -0.43046 -0.42120 -0.41840 -0.41302 -0.41137 -0.40394 -0.39362 -0.39094 -0.38893 -0.38235 -0.37214 -0.36792 -0.36459 -0.36259 -0.36070 -0.35669 -0.34743 -0.34701 -0.34566 -0.34374 -0.33849 -0.32919 -0.32555 -0.32357 -0.31927 -0.30889 -0.28263 -0.27987 -0.27425 -0.26968 -0.26848 -0.25703 -0.25284 -0.24990 -0.24768 -0.19255 -0.15533 -0.09938 -0.08257 -0.07967 -0.06328 -0.01873 0.02093 0.02970 0.03409 0.04053 0.04462 0.05720 0.06713 0.07371 0.07550 0.08253 0.08756 0.09175 0.09733 0.10571 0.10886 0.11546 0.11843 0.12551 0.12769 0.12987 0.13028 0.13579 0.13991 0.14819 0.15006 0.15380 0.15988 0.16388 0.16540 0.17190 0.17891 0.18232 0.18313 0.19209 0.19792 0.20100 0.20491 0.20999 0.21466 0.21910 0.22145 0.23009 0.24187 0.24402 0.24628 0.25079 0.25775 0.26139 0.26737 0.27045 0.28196 0.28454 0.29028 0.29754 0.29810 0.30105 0.30296 0.30687 0.31453 0.31652 0.32532 0.32648 0.33297 0.33802 0.34102 0.34748 0.35218 0.35650 0.35941 0.36380 0.36956 0.37141 0.37678 0.37702 0.38329 0.39509 0.39609 0.40052 0.40435 0.41111 0.41593 0.42228 0.43382 0.43834 0.44455 0.45441 0.45965 0.46193 0.47189 0.48308 0.48592 0.49081 0.49867 0.50496 0.52232 0.53011 0.53295 0.54792 0.55992 0.56619 0.58445 0.59648 0.59853 0.60566 0.61874 0.63056 0.63455 0.65752 0.66124 0.66388 0.66661 0.67719 0.69702 0.70451 0.72442 0.73371 0.73818 0.75157 0.76278 0.76978 0.78868 0.80000 0.81260 0.82086 0.82625 0.83243 0.84684 0.86444 0.86862 0.87751 0.88347 0.88965 0.89447 0.90867 0.92073 0.92527 0.94100 0.95115 0.95567 0.97355 0.98462 0.98583 0.99601 1.01029 1.01553 1.02551 1.03390 1.05162 1.06229 1.06508 1.08100 1.08552 1.08858 1.09909 1.11125 1.11329 1.13776 1.14139 1.16750 1.17499 1.18900 1.19313 1.20971 1.25110 1.26017 1.27222 1.30405 1.33065 1.36231 1.36708 1.40937 1.43517 1.46334 1.51694 1.53171 1.65040 1.73078 1.74560 1.76377 1.85966 2.19316 22.23108 22.24653 22.40191 22.45017 22.47649 22.51468 22.53382 22.54196 22.54342 22.55325 22.59589 22.61896 22.62305 22.63966 22.66986 22.68322 22.69491 22.73589 22.76102 31.32899 31.49855 41.43593 41.49130 41.53255 41.54150 52.89563 52.93492 53.06226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.164196 -0.166738 -0.169478 -0.286544 -0.239194 -0.198870 -0.200845 -0.340224 0.027787 -0.046307 -0.578803 0.534544 -0.741709 -0.389401 -0.509746 -0.390155 -0.270202 0.300346 -0.209201 -0.385359 0.243602 0.202904 0.234373 -0.318706 -0.310545 0.388382 -0.350258 -0.344042 0.210182 0.234487 0.214922 0.267109 0.215458 0.247557 0.222687 0.219209 0.213634 0.267629 0.239304 0.225356 0.251737 0.236603 0.268487 0.282936 0.279193 0.292281 0.289816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F O O O O N N C C C C C C C C C C C C C C C C C C C -0.164196 -0.166738 -0.169478 -0.286544 -0.239194 -0.198870 -0.200845 -0.073115 0.027787 0.163875 -0.129394 0.534544 -0.056007 0.043442 -0.242117 -0.150851 0.206891 0.300346 0.027402 -0.116872 0.243602 0.202904 0.234373 -0.035771 -0.031352 0.388382 -0.057978 -0.054226 0.00000 4.49674408e-01 -1.83109929e-01 -1.13642178e+00 3.58038263e+02 -1.54288575e+01 2.43357286e+02 -7.21894705e+00 -3.17273695e+01 1.42838553e+02 -3.6389 -2.0501 -0.0011 0.0001 0.0007 6.5069 8.3471 12.4308 13.8726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2620 10.7735 13.8285 16.0644 29.3509 36.7405 45.2088 57.5403 71.9550 78.3291 87.1677 105.3409 114.0281 127.1716 150.7246 174.5029 185.6391 193.7166 225.7246 241.2521 264.7947 269.6491 292.2585 301.7964 302.8940 328.2991 337.6997 378.1722 395.7125 409.9584 409.9972 431.0949 458.1969 458.8769 484.7706 490.9338 496.4966 520.1553 529.4864 576.8190 608.6238 610.8170 624.0526 636.2767 653.0469 681.1533 686.0263 699.4202 711.0938 765.1022 773.6031 797.4588 802.7160 817.7632 842.4161 858.9061 864.5135 889.5309 890.8239 908.9540 917.5343 931.5769 941.6391 981.6697 989.2060 992.9054 1004.1652 1005.7969 1007.1122 1012.8001 1039.1845 1058.0774 1067.6308 1068.9663 1083.4946 1089.6477 1094.9721 1109.1026 1110.8853 1141.6711 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